·
26 commits
to develop
since this release
New Features
- Feature: add OpenMP in
XC_Functional_Libxc::v_xc_libxc()by @linpeize in #7130 - Feature: Implement ext-WT KEDF for OFDFT by @sunliang98 in #7231
- Feature: use new format of CSR file for out_mat_hs2 and out_mat_ds, out_mat_t, out_mat_r, out_mat_xc2 (Useful Information for output format update of H(R), S(R) and other matrices that based on NAO basis set) by @dyzheng in #6991
- feat(input, kpoints): support shifted kspacing mesh with koffset and kmesh_type by @Cstandardlib in #7247
Bug Fixes
- [Build] Fix SCALAPACK LIBRARY find logic by @Cstandardlib in #7214
- FIx: fix cuda compilation warning by @dzzz2001 in #7215
- Fix: Fix UPF100 negative
lmaxhandling by @sunliang98 in #7221 - Fix: Enhance the warning of
ntypeby @sunliang98 in #7239 - fix bug in Matrix_Orbs22::cal_grad_overlap_matrix() by @linpeize in #7254
Refactoring
- Refactor onsite_proj COMPONENTS and add dspin examples by @mohanchen in #7211
- [Refactor] Remove redundant real2recip by @Cstandardlib in #7228
- Toolchain: Remove redundant exporting variables by @Growl1234 in #7230
- refactor: remove Array_Pool in favor of std::vector by @dzzz2001 in #7234
- refactor: find scalapack automatically by @Cstandardlib in #7235
- Update CMake to formally name the five levels of ABACUS executables (Useful Information for knowing Five Compilation Levels of ABACUS) by @mohanchen in #7236
- Update examples and interfaces directories by @mohanchen in #7238
- Toolchain: Enable float FFTW linking for building with MKL by @Growl1234 in #7245
- Upload new script for drawing absorption spectra by @AsTonyshment in #7246
Tests
- [Tests] Add test for small cell by @Cstandardlib in #7216
- Change threshold in 01_PW/208_PW_CG_float by @19hello in #7241
- Add CI/CD workflow for Toolchain by @QuantumMisaka in #7244
Documentation
- [Docs] Fix out_chg docs by @Cstandardlib in #7227
- Doc: Update the doc of out_dmk by @sunliang98 in #7240
Version Update
- Update version to v3.11.0-beta.1 by @sunliang98 in #7249
Full Changelog: v3.9.0.27...3.11.0-beta.1